Title: | //b3lyp_molsimps Ru_oct_desorbed_1_//b3lyp_molsimps/Ru_oct_desorbed_1_ OOH//b3lyp_molsimps/Ru_oct_desorbed_1_/OOH LS Ru_oct_desorbed_1_OOH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196021 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H19N6O6Ru |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1952.25842423 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1952.2584242 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.0648 | -3.6041 | 23.6258 | 25.2232 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.7255 | -291.5212 | -218.4845 | -17.1579 | 14.0401 | 34.9971 |